N-[(7S)-10-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C29H34N2O6 — CID 25423985

IUPACN-[(7S)-10-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)CCc3ccco3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C29H34N2O6/c1-17(8-10-20-7-6-14-37-20)30-24-13-11-21-22(16-25(24)33)23(31-18(2)32)12-9-19-15-26(34-3)28(35-4)29(36-5)27(19)21/h6-7,11,13-17,23H,8-10,12H2,1-5H3,(H,30,33)(H,31,32)/t17-,23-/m0/s1
InChIKeyLSZWPUZLILTMQE-SBUREZEXSA-N
MW506.60 g/mol
LogP4.89
Rot. Bonds9

About N-[(7S)-10-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[(7S)-10-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 25423985) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[(7S)-10-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7S)-10-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID25423985
Molecular FormulaC29H34N2O6
Molecular Weight506.60 g/mol
Exact Mass506.24
IUPAC NameN-[(7S)-10-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)CCc3ccco3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C29H34N2O6/c1-17(8-10-20-7-6-14-37-20)30-24-13-11-21-22(16-25(24)33)23(31-18(2)32)12-9-19-15-26(34-3)28(35-4)29(36-5)27(19)21/h6-7,11,13-17,23H,8-10,12H2,1-5H3,(H,30,33)(H,31,32)/t17-,23-/m0/s1
InChIKeyLSZWPUZLILTMQE-SBUREZEXSA-N
XLogP4.89
TPSA99.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(7S)-10-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(7S)-10-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[(7S)-10-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 25423985) is N-[(7S)-10-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[(7S)-10-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[(7S)-10-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)CCc3ccco3)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of N-[(7S)-10-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is LSZWPUZLILTMQE-SBUREZEXSA-N. The full InChI is InChI=1S/C29H34N2O6/c1-17(8-10-20-7-6-14-37-20)30-24-13-11-21-22(16-25(24)33)23(31-18(2)32)12-9-19-15-26(34-3)28(35-4)29(36-5)27(19)21/h6-7,11,13-17,23H,8-10,12H2,1-5H3,(H,30,33)(H,31,32)/t17-,23-/m0/s1.
What are the key properties of N-[(7S)-10-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[(7S)-10-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 506.60 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-10-[[(2S)-4-(furan-2-yl)butan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 25423985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).